[(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate

C16H28O2 — CID 5365992

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate
SMILESCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+
InChIKeyARVSCQUZFFSNKF-NTCAYCPXSA-N
MW252.40 g/mol
LogP4.80
Rot. Bonds9

About [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate

[(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate (PubChem CID 5365992) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate
PubChem CID5365992
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate
SMILESCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+
InChIKeyARVSCQUZFFSNKF-NTCAYCPXSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate (CID 5365992) is [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate is CCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate?
The InChIKey is ARVSCQUZFFSNKF-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate has a molecular weight of 252.40 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate is sourced from PubChem (CID 5365992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).